GENERAL INFO

Title: 2-exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321482
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H14N2O5
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.014112779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5000 -2.5103 -0.4996 9.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6457 -107.7619 -121.1540 5.1398 5.5112 2.7908

JOB |

Energies

Energy Value Units
SCF Done: -989.014112779 Eh
Zero-point correction 0.268140 Eh
Thermal correction to Energy 0.285962 Eh
Thermal correction to Enthalpy 0.286906 Eh
Thermal correction to Gibbs Free Energy 0.220073 Eh
Sum of electronic and zero-point Energies -988.745973 Eh
Sum of electronic and thermal Energies -988.728151 Eh
Sum of electronic and thermal Enthalpies -988.727207 Eh
Sum of electronic and thermal Free Energies -988.794040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5000 -2.5103 -0.4996 9.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6457 -107.7619 -121.1540 5.1398 5.5112 2.7908

Report data Creative Commons License
This HTML file Creative Commons License